Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\am1410\3rdyearminiproject\MAM_B6H6_ENERGY_6_31G(dp).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------- B6H6 energy ----------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 H -1.14093 -0.57503 0.7635 H 2.30929 -0.61135 1.01426 H 2.29524 2.77975 1.69884 H -1.15499 2.81607 1.44806 B 0.48744 0.85988 2.43052 B 1.43885 1.94363 1.46569 B -0.29158 1.96186 1.33996 B 1.44589 0.24286 1.12238 B -0.28454 0.26109 0.99662 B 0.66686 1.34484 0.03181 H 0.75604 1.58582 -1.16017 H 0.39826 0.6189 3.6225 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.140934 -0.575033 0.763504 2 1 0 2.309294 -0.611353 1.014261 3 1 0 2.295238 2.779746 1.698837 4 1 0 -1.154992 2.816074 1.448058 5 5 0 0.487440 0.859879 2.430521 6 5 0 1.438847 1.943633 1.465693 7 5 0 -0.291583 1.961857 1.339959 8 5 0 1.445887 0.242863 1.122383 9 5 0 -0.284544 0.261090 0.996623 10 5 0 0.666860 1.344836 0.031807 11 1 0 0.756040 1.585824 -1.160171 12 1 0 0.398264 0.618897 3.622501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 3.459518 0.000000 3 H 4.892512 3.459538 0.000000 4 H 3.459540 4.892516 3.459523 0.000000 5 B 2.736699 2.736689 2.736674 2.736698 0.000000 6 B 3.673148 2.736682 1.219364 2.736688 1.735105 7 B 2.736697 3.673153 2.736673 1.219363 1.735096 8 B 2.736674 1.219363 2.736691 3.673153 1.735095 9 B 1.219364 2.736688 3.673148 2.736680 1.735100 10 B 2.736676 2.736692 2.736708 2.736686 2.453814 11 H 3.459528 3.459530 3.459554 3.459540 3.673175 12 H 3.459546 3.459546 3.459518 3.459537 1.219361 6 7 8 9 10 6 B 0.000000 7 B 1.735087 0.000000 8 B 1.735089 2.453789 0.000000 9 B 2.453784 1.735090 1.735090 0.000000 10 B 1.735093 1.735105 1.735103 1.735093 0.000000 11 H 2.736679 2.736707 2.736693 2.736695 1.219361 12 H 2.736706 2.736682 2.736696 2.736692 3.673175 11 12 11 H 0.000000 12 H 4.892535 0.000000 Symmetry turned off by external request. Stoichiometry B6H6(2-) Framework group C1[X(B6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5897481 5.5897025 5.5896880 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 150.3746309700 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.07D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -152.657654751 A.U. after 12 cycles NFock= 12 Conv=0.25D-09 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.31499 -6.31436 -6.31436 -6.31436 -6.31403 Alpha occ. eigenvalues -- -6.31402 -0.31228 -0.08046 -0.08046 -0.08046 Alpha occ. eigenvalues -- -0.02657 -0.00404 -0.00404 0.08872 0.08872 Alpha occ. eigenvalues -- 0.08872 0.16377 0.16377 0.16377 Alpha virt. eigenvalues -- 0.46037 0.46037 0.46037 0.46812 0.51823 Alpha virt. eigenvalues -- 0.51823 0.51823 0.53732 0.53732 0.58762 Alpha virt. eigenvalues -- 0.58762 0.58762 0.63311 0.63311 0.63312 Alpha virt. eigenvalues -- 0.73136 0.75035 0.75035 0.75035 0.85634 Alpha virt. eigenvalues -- 0.85634 0.87265 0.87265 0.87265 0.89529 Alpha virt. eigenvalues -- 0.89529 0.89530 0.90470 0.90471 1.02132 Alpha virt. eigenvalues -- 1.02133 1.02133 1.12306 1.15622 1.15622 Alpha virt. eigenvalues -- 1.15622 1.22289 1.22289 1.22290 1.25014 Alpha virt. eigenvalues -- 1.33908 1.33908 1.56032 1.56033 1.56033 Alpha virt. eigenvalues -- 1.58825 1.58826 1.67917 1.75931 1.75931 Alpha virt. eigenvalues -- 1.75932 1.76366 1.76367 1.76367 2.00272 Alpha virt. eigenvalues -- 2.00272 2.00272 2.04875 2.04875 2.04875 Alpha virt. eigenvalues -- 2.11688 2.11689 2.28598 2.28598 2.40997 Alpha virt. eigenvalues -- 2.40997 2.40997 2.41416 2.41416 2.41417 Alpha virt. eigenvalues -- 2.48101 2.48552 2.48553 2.48553 2.64941 Alpha virt. eigenvalues -- 2.64941 2.65871 2.65871 2.65871 2.71908 Alpha virt. eigenvalues -- 2.85781 2.85782 2.85782 2.87609 2.87609 Alpha virt. eigenvalues -- 2.87609 3.08089 3.08089 3.08089 3.37759 Alpha virt. eigenvalues -- 3.46691 3.46691 3.46691 3.68729 3.68729 Alpha virt. eigenvalues -- 4.25387 4.25388 4.25388 4.39534 4.43936 Alpha virt. eigenvalues -- 4.43937 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.31499 -6.31436 -6.31436 -6.31436 -6.31403 1 1 H 1S -0.00070 0.00000 0.00000 0.00057 0.00018 2 2S -0.00274 0.00000 0.00000 0.00108 0.00228 3 3PX -0.00025 -0.00002 0.00017 0.00013 0.00009 4 3PY -0.00025 -0.00005 -0.00017 0.00013 0.00009 5 3PZ -0.00007 0.00024 -0.00002 0.00004 0.00002 6 2 H 1S -0.00070 0.00000 0.00057 0.00000 0.00025 7 2S -0.00274 0.00000 0.00108 0.00000 0.00318 8 3PX 0.00026 -0.00002 -0.00013 -0.00017 -0.00012 9 3PY -0.00025 -0.00005 0.00013 -0.00017 0.00012 10 3PZ -0.00003 0.00024 0.00002 -0.00005 0.00002 11 3 H 1S -0.00070 0.00000 0.00000 -0.00057 0.00018 12 2S -0.00274 0.00000 0.00000 -0.00108 0.00228 13 3PX 0.00025 -0.00002 0.00017 0.00013 -0.00009 14 3PY 0.00025 -0.00005 -0.00017 0.00013 -0.00009 15 3PZ 0.00007 0.00024 -0.00002 0.00004 -0.00002 16 4 H 1S -0.00070 0.00000 -0.00057 0.00000 0.00025 17 2S -0.00274 0.00000 -0.00108 0.00000 0.00318 18 3PX -0.00026 -0.00002 -0.00013 -0.00017 0.00012 19 3PY 0.00025 -0.00005 0.00013 -0.00017 -0.00012 20 3PZ 0.00003 0.00024 0.00002 -0.00005 -0.00002 21 5 B 1S 0.40642 -0.70274 -0.00029 0.00067 0.57090 22 2S 0.02688 -0.04361 -0.00002 0.00004 0.03535 23 2PX 0.00012 -0.00007 -0.00019 0.00019 0.00007 24 2PY 0.00032 -0.00020 0.00019 0.00019 0.00019 25 2PZ -0.00160 0.00101 0.00002 0.00005 -0.00095 26 3S -0.00391 0.03348 0.00001 -0.00003 -0.04660 27 3PX -0.00041 0.00091 -0.00360 0.00359 -0.00174 28 3PY -0.00111 0.00244 0.00358 0.00348 -0.00470 29 3PZ 0.00549 -0.01205 0.00045 0.00098 0.02325 30 4XX -0.00357 0.00580 0.00003 -0.00004 -0.00489 31 4YY -0.00354 0.00579 -0.00008 -0.00009 -0.00485 32 4ZZ -0.00293 0.00543 0.00006 0.00011 -0.00400 33 4XY 0.00001 -0.00001 0.00003 -0.00007 0.00004 34 4XZ -0.00006 0.00003 -0.00025 0.00024 -0.00007 35 4YZ -0.00015 0.00009 0.00024 0.00023 -0.00021 36 6 B 1S 0.40553 0.00067 0.00153 0.70276 -0.23867 37 2S 0.02682 0.00004 0.00009 0.04361 -0.01478 38 2PX -0.00115 0.00002 -0.00020 -0.00072 0.00029 39 2PY -0.00112 0.00005 0.00019 -0.00071 0.00028 40 2PZ -0.00031 -0.00027 0.00002 -0.00020 0.00008 41 3S -0.00384 -0.00003 -0.00007 -0.03349 0.01945 42 3PX 0.00392 0.00038 -0.00359 0.00867 -0.00697 43 3PY 0.00383 0.00101 0.00359 0.00844 -0.00681 44 3PZ 0.00107 -0.00498 0.00046 0.00236 -0.00190 45 4XX -0.00323 0.00003 -0.00032 -0.00561 0.00177 46 4YY -0.00325 0.00008 0.00028 -0.00562 0.00178 47 4ZZ -0.00354 -0.00012 0.00000 -0.00579 0.00219 48 4XY 0.00037 0.00007 0.00000 0.00021 -0.00012 49 4XZ 0.00010 -0.00024 -0.00003 0.00006 -0.00006 50 4YZ 0.00010 -0.00023 0.00007 0.00006 -0.00011 51 7 B 1S 0.40575 -0.00027 0.70282 -0.00159 -0.33326 52 2S 0.02684 -0.00002 0.04361 -0.00010 -0.02064 53 2PX 0.00116 0.00002 0.00073 0.00019 -0.00040 54 2PY -0.00115 0.00005 -0.00072 0.00019 0.00040 55 2PZ -0.00014 -0.00027 -0.00009 0.00005 0.00005 56 3S -0.00386 0.00001 -0.03349 0.00008 0.02716 57 3PX -0.00396 0.00038 -0.00872 0.00360 0.00982 58 3PY 0.00392 0.00101 0.00865 0.00347 -0.00972 59 3PZ 0.00050 -0.00498 0.00109 0.00098 -0.00123 60 4XX -0.00323 -0.00003 -0.00561 -0.00029 0.00251 61 4YY -0.00324 0.00009 -0.00561 0.00031 0.00252 62 4ZZ -0.00356 -0.00005 -0.00580 0.00002 0.00299 63 4XY -0.00038 -0.00003 -0.00022 0.00000 0.00023 64 4XZ -0.00005 0.00025 -0.00003 -0.00003 0.00000 65 4YZ 0.00005 -0.00024 0.00003 0.00007 -0.00010 66 8 B 1S 0.40567 0.00019 -0.70269 0.00159 -0.33338 67 2S 0.02683 0.00001 -0.04361 0.00010 -0.02064 68 2PX -0.00116 0.00002 0.00073 0.00019 0.00040 69 2PY 0.00114 0.00005 -0.00072 0.00019 -0.00040 70 2PZ 0.00014 -0.00027 -0.00009 0.00005 -0.00005 71 3S -0.00385 -0.00001 0.03348 -0.00008 0.02717 72 3PX 0.00396 0.00038 -0.00872 0.00360 -0.00982 73 3PY -0.00392 0.00101 0.00864 0.00347 0.00972 74 3PZ -0.00050 -0.00498 0.00109 0.00098 0.00123 75 4XX -0.00323 0.00003 0.00561 0.00029 0.00251 76 4YY -0.00324 -0.00009 0.00561 -0.00031 0.00252 77 4ZZ -0.00356 0.00005 0.00580 -0.00002 0.00299 78 4XY -0.00038 0.00003 0.00022 0.00000 0.00023 79 4XZ -0.00005 -0.00025 0.00003 0.00003 0.00000 80 4YZ 0.00005 0.00024 -0.00003 -0.00007 -0.00010 81 9 B 1S 0.40553 -0.00067 -0.00165 -0.70275 -0.23868 82 2S 0.02682 -0.00004 -0.00010 -0.04361 -0.01478 83 2PX 0.00115 0.00002 -0.00020 -0.00072 -0.00029 84 2PY 0.00112 0.00005 0.00019 -0.00071 -0.00028 85 2PZ 0.00031 -0.00027 0.00002 -0.00020 -0.00008 86 3S -0.00384 0.00003 0.00008 0.03349 0.01945 87 3PX -0.00392 0.00038 -0.00359 0.00867 0.00697 88 3PY -0.00383 0.00101 0.00359 0.00844 0.00681 89 3PZ -0.00107 -0.00498 0.00046 0.00236 0.00190 90 4XX -0.00323 -0.00003 0.00032 0.00561 0.00177 91 4YY -0.00325 -0.00008 -0.00028 0.00562 0.00178 92 4ZZ -0.00354 0.00012 0.00000 0.00579 0.00219 93 4XY 0.00037 -0.00007 0.00000 -0.00021 -0.00012 94 4XZ 0.00010 0.00024 0.00003 -0.00006 -0.00006 95 4YZ 0.00010 0.00023 -0.00007 -0.00006 -0.00011 96 10 B 1S 0.40645 0.70277 0.00016 -0.00068 0.57084 97 2S 0.02688 0.04361 0.00001 -0.00004 0.03534 98 2PX -0.00012 -0.00007 -0.00019 0.00019 -0.00007 99 2PY -0.00032 -0.00020 0.00019 0.00019 -0.00019 100 2PZ 0.00160 0.00101 0.00002 0.00005 0.00095 101 3S -0.00391 -0.03349 -0.00001 0.00003 -0.04660 102 3PX 0.00041 0.00091 -0.00360 0.00359 0.00174 103 3PY 0.00111 0.00244 0.00358 0.00348 0.00470 104 3PZ -0.00549 -0.01205 0.00045 0.00098 -0.02325 105 4XX -0.00357 -0.00580 -0.00003 0.00004 -0.00489 106 4YY -0.00354 -0.00579 0.00008 0.00009 -0.00485 107 4ZZ -0.00293 -0.00544 -0.00006 -0.00011 -0.00400 108 4XY 0.00001 0.00001 -0.00003 0.00007 0.00004 109 4XZ -0.00006 -0.00003 0.00025 -0.00024 -0.00007 110 4YZ -0.00015 -0.00009 -0.00024 -0.00023 -0.00021 111 11 H 1S -0.00071 -0.00057 0.00000 0.00000 -0.00042 112 2S -0.00275 -0.00108 0.00000 0.00000 -0.00546 113 3PX 0.00003 0.00001 0.00017 -0.00017 0.00002 114 3PY 0.00007 0.00004 -0.00017 -0.00017 0.00006 115 3PZ -0.00036 -0.00018 -0.00002 -0.00005 -0.00029 116 12 H 1S -0.00071 0.00057 0.00000 0.00000 -0.00042 117 2S -0.00275 0.00108 0.00000 0.00000 -0.00546 118 3PX -0.00003 0.00001 0.00017 -0.00017 -0.00002 119 3PY -0.00007 0.00004 -0.00017 -0.00017 -0.00006 120 3PZ 0.00036 -0.00018 -0.00002 -0.00005 0.00029 6 7 8 9 10 O O O O O Eigenvalues -- -6.31402 -0.31228 -0.08046 -0.08046 -0.08046 1 1 H 1S -0.00038 0.01898 -0.01250 -0.05761 -0.13127 2 2S -0.00499 -0.00381 -0.01079 -0.04975 -0.11335 3 3PX -0.00019 0.00015 -0.00062 -0.00282 -0.00408 4 3PY -0.00019 0.00015 -0.00059 -0.00103 -0.00474 5 3PZ -0.00005 0.00004 0.00120 -0.00059 -0.00132 6 2 H 1S 0.00034 0.01898 -0.01411 -0.13063 0.05868 7 2S 0.00447 -0.00381 -0.01218 -0.11280 0.05067 8 3PX -0.00017 -0.00015 0.00047 0.00488 -0.00115 9 3PY 0.00017 0.00015 -0.00066 -0.00404 0.00285 10 3PZ 0.00002 0.00002 0.00127 -0.00062 0.00044 11 3 H 1S -0.00038 0.01898 0.01250 0.05761 0.13127 12 2S -0.00499 -0.00381 0.01079 0.04975 0.11335 13 3PX 0.00019 -0.00015 -0.00062 -0.00282 -0.00408 14 3PY 0.00019 -0.00015 -0.00059 -0.00103 -0.00474 15 3PZ 0.00005 -0.00004 0.00120 -0.00059 -0.00132 16 4 H 1S 0.00034 0.01898 0.01411 0.13063 -0.05868 17 2S 0.00447 -0.00381 0.01218 0.11280 -0.05067 18 3PX 0.00017 0.00015 0.00047 0.00488 -0.00115 19 3PY -0.00017 -0.00015 -0.00066 -0.00404 0.00285 20 3PZ -0.00002 -0.00002 0.00127 -0.00062 0.00043 21 5 B 1S -0.05451 -0.09180 -0.12914 0.01627 0.00516 22 2S -0.00337 0.15752 0.23802 -0.02998 -0.00951 23 2PX -0.00001 0.00834 -0.00322 -0.04447 0.11508 24 2PY -0.00002 0.02256 0.00998 0.11339 0.04229 25 2PZ 0.00009 -0.11156 0.03225 0.01576 0.01594 26 3S 0.00446 0.07702 0.04684 -0.00590 -0.00187 27 3PX 0.00017 -0.00123 -0.00822 -0.02166 0.05847 28 3PY 0.00045 -0.00331 -0.01277 0.05959 0.02210 29 3PZ -0.00222 0.01639 0.10443 -0.00313 0.00454 30 4XX 0.00047 -0.00242 0.00041 -0.00079 0.00189 31 4YY 0.00046 -0.00181 0.00140 0.00495 0.00185 32 4ZZ 0.00039 0.01496 0.00701 -0.00527 -0.00409 33 4XY 0.00021 0.00031 0.00025 -0.00010 0.00337 34 4XZ 0.00005 -0.00151 -0.00047 0.00598 -0.01450 35 4YZ 0.00003 -0.00408 -0.00365 -0.01367 -0.00486 36 6 B 1S 0.52214 -0.09180 -0.01131 -0.05215 -0.11883 37 2S 0.03233 0.15753 0.02085 0.09612 0.21902 38 2PX -0.00063 -0.08016 -0.01573 -0.06996 0.05533 39 2PY -0.00061 -0.07826 -0.01395 0.08999 -0.01558 40 2PZ -0.00017 -0.02182 0.12148 -0.00284 -0.00402 41 3S -0.04259 0.07701 0.00410 0.01891 0.04309 42 3PX 0.01527 0.01178 -0.00241 -0.00981 0.08624 43 3PY 0.01491 0.01150 -0.00164 0.07047 0.04900 44 3PZ 0.00416 0.00321 0.06295 0.00552 0.01382 45 4XX -0.00409 0.00650 0.00316 0.01414 -0.00190 46 4YY -0.00411 0.00608 0.00279 -0.01107 0.00900 47 4ZZ -0.00437 -0.00185 -0.00518 0.00049 0.00101 48 4XY 0.00052 0.01017 0.00339 0.00124 0.00384 49 4XZ 0.00013 0.00284 -0.01056 0.00291 0.00104 50 4YZ 0.00011 0.00277 -0.01034 -0.00111 0.00275 51 7 B 1S -0.46720 -0.09180 -0.01277 -0.11826 0.05312 52 2S -0.02893 0.15753 0.02354 0.21795 -0.09790 53 2PX -0.00056 0.08081 -0.00351 0.01661 0.08831 54 2PY 0.00056 -0.07995 -0.01481 0.05613 0.06978 55 2PZ 0.00007 -0.01012 0.12222 -0.00322 0.01570 56 3S 0.03813 0.07702 0.00463 0.04288 -0.01926 57 3PX 0.01378 -0.01188 -0.00809 -0.05005 0.07091 58 3PY -0.01363 0.01175 -0.00124 0.08621 0.00932 59 3PZ -0.00173 0.00149 0.06260 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-0.00002 107 4ZZ 0.00083 0.00000 0.00000 0.00000 -0.00008 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00914 0.00015 0.00108 0.02636 -0.00047 112 2S -0.05955 0.00017 0.00123 0.03010 -0.00322 113 3PX 0.00000 0.00041 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00037 0.00004 0.00000 115 3PZ -0.00006 0.00001 0.00004 0.00006 -0.00001 116 12 H 1S 0.00017 0.00000 -0.00001 -0.00033 0.00000 117 2S 0.00349 -0.00002 -0.00018 -0.00439 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 107 108 109 110 106 4YY 0.00104 107 4ZZ -0.00009 0.00108 108 4XY 0.00000 0.00000 0.00026 109 4XZ 0.00000 0.00000 0.00000 0.00119 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 111 11 H 1S -0.00049 0.00311 0.00000 0.00005 0.00035 112 2S -0.00304 0.00421 0.00000 0.00002 0.00018 113 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00006 115 3PZ -0.00002 0.00010 0.00000 0.00000 0.00001 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.20230 112 2S 0.19068 0.46278 113 3PX 0.00000 0.00000 0.00011 114 3PY 0.00000 0.00000 0.00000 0.00011 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.20230 117 2S 0.19068 0.46278 118 3PX 0.00000 0.00000 0.00011 119 3PY 0.00000 0.00000 0.00000 0.00011 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 Gross orbital populations: 1 1 1 H 1S 0.51615 2 2S 0.73008 3 3PX 0.00255 4 3PY 0.00250 5 3PZ 0.00140 6 2 H 1S 0.51615 7 2S 0.73008 8 3PX 0.00257 9 3PY 0.00255 10 3PZ 0.00133 11 3 H 1S 0.51615 12 2S 0.73008 13 3PX 0.00255 14 3PY 0.00250 15 3PZ 0.00140 16 4 H 1S 0.51615 17 2S 0.73008 18 3PX 0.00257 19 3PY 0.00255 20 3PZ 0.00133 21 5 B 1S 1.99327 22 2S 0.56338 23 2PX 0.50982 24 2PY 0.51211 25 2PZ 0.57421 26 3S 0.16854 27 3PX 0.28282 28 3PY 0.27788 29 3PZ 0.14360 30 4XX 0.00233 31 4YY 0.00323 32 4ZZ 0.02508 33 4XY 0.00185 34 4XZ 0.01120 35 4YZ 0.01135 36 6 B 1S 1.99327 37 2S 0.56338 38 2PX 0.54288 39 2PY 0.54132 40 2PZ 0.51194 41 3S 0.16853 42 3PX 0.21135 43 3PY 0.21471 44 3PZ 0.27824 45 4XX 0.01398 46 4YY 0.01355 47 4ZZ 0.00053 48 4XY 0.00853 49 4XZ 0.00946 50 4YZ 0.00899 51 7 B 1S 1.99327 52 2S 0.56338 53 2PX 0.54343 54 2PY 0.54271 55 2PZ 0.50999 56 3S 0.16853 57 3PX 0.21014 58 3PY 0.21171 59 3PZ 0.28246 60 4XX 0.01419 61 4YY 0.01409 62 4ZZ -0.00008 63 4XY 0.00882 64 4XZ 0.00921 65 4YZ 0.00880 66 8 B 1S 1.99327 67 2S 0.56338 68 2PX 0.54343 69 2PY 0.54271 70 2PZ 0.50999 71 3S 0.16853 72 3PX 0.21014 73 3PY 0.21171 74 3PZ 0.28245 75 4XX 0.01419 76 4YY 0.01409 77 4ZZ -0.00008 78 4XY 0.00882 79 4XZ 0.00921 80 4YZ 0.00880 81 9 B 1S 1.99327 82 2S 0.56338 83 2PX 0.54288 84 2PY 0.54132 85 2PZ 0.51194 86 3S 0.16853 87 3PX 0.21135 88 3PY 0.21471 89 3PZ 0.27825 90 4XX 0.01398 91 4YY 0.01355 92 4ZZ 0.00053 93 4XY 0.00853 94 4XZ 0.00946 95 4YZ 0.00899 96 10 B 1S 1.99327 97 2S 0.56338 98 2PX 0.50982 99 2PY 0.51211 100 2PZ 0.57420 101 3S 0.16854 102 3PX 0.28282 103 3PY 0.27788 104 3PZ 0.14360 105 4XX 0.00233 106 4YY 0.00323 107 4ZZ 0.02508 108 4XY 0.00185 109 4XZ 0.01120 110 4YZ 0.01135 111 11 H 1S 0.51615 112 2S 0.73007 113 3PX 0.00132 114 3PY 0.00141 115 3PZ 0.00372 116 12 H 1S 0.51615 117 2S 0.73007 118 3PX 0.00132 119 3PY 0.00141 120 3PZ 0.00372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 1.046992 -0.000372 -0.000182 -0.000372 -0.007350 -0.000178 2 H -0.000372 1.046991 -0.000372 -0.000182 -0.007348 -0.007347 3 H -0.000182 -0.000372 1.046992 -0.000372 -0.007346 0.236931 4 H -0.000372 -0.000182 -0.000372 1.046991 -0.007350 -0.007349 5 B -0.007350 -0.007348 -0.007346 -0.007350 3.665118 0.310671 6 B -0.000178 -0.007347 0.236931 -0.007349 0.310671 3.665110 7 B -0.007350 -0.000178 -0.007346 0.236932 0.310675 0.310675 8 B -0.007347 0.236932 -0.007349 -0.000178 0.310674 0.310674 9 B 0.236931 -0.007349 -0.000178 -0.007346 0.310674 -0.034517 10 B -0.007346 -0.007349 -0.007352 -0.007347 -0.034516 0.310675 11 H -0.000372 -0.000373 -0.000372 -0.000372 -0.000178 -0.007345 12 H -0.000372 -0.000372 -0.000373 -0.000372 0.236937 -0.007351 7 8 9 10 11 12 1 H -0.007350 -0.007347 0.236931 -0.007346 -0.000372 -0.000372 2 H -0.000178 0.236932 -0.007349 -0.007349 -0.000373 -0.000372 3 H -0.007346 -0.007349 -0.000178 -0.007352 -0.000372 -0.000373 4 H 0.236932 -0.000178 -0.007346 -0.007347 -0.000372 -0.000372 5 B 0.310675 0.310674 0.310674 -0.034516 -0.000178 0.236937 6 B 0.310675 0.310674 -0.034517 0.310675 -0.007345 -0.007351 7 B 3.665110 -0.034516 0.310674 0.310671 -0.007350 -0.007346 8 B -0.034516 3.665108 0.310674 0.310673 -0.007348 -0.007348 9 B 0.310674 0.310674 3.665110 0.310674 -0.007349 -0.007348 10 B 0.310671 0.310673 0.310674 3.665119 0.236937 -0.000178 11 H -0.007350 -0.007348 -0.007349 0.236937 1.046981 -0.000182 12 H -0.007346 -0.007348 -0.007348 -0.000178 -0.000182 1.046982 Mulliken charges: 1 1 H -0.252680 2 H -0.252681 3 H -0.252680 4 H -0.252681 5 B -0.080661 6 B -0.080649 7 B -0.080652 8 B -0.080651 9 B -0.080650 10 B -0.080662 11 H -0.252677 12 H -0.252677 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 B -0.333338 6 B -0.333329 7 B -0.333333 8 B -0.333331 9 B -0.333330 10 B -0.333339 Electronic spatial extent (au): = 836.3784 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5444 Y= -10.5897 Z= -11.8271 Tot= 16.8155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9781 YY= -70.4518 ZZ= -73.3391 XY= -6.1119 XZ= -6.8260 YZ= -13.0378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6116 YY= -1.8622 ZZ= -4.7494 XY= -6.1119 XZ= -6.8260 YZ= -13.0378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -103.6185 YYY= -207.2526 ZZZ= -235.0232 XYY= -40.6614 XXY= -68.3221 XXZ= -76.3052 XZZ= -42.3278 YZZ= -80.8462 YYZ= -86.7380 XYZ= -7.5248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.8200 YYYY= -745.8605 ZZZZ= -890.9970 XXXY= -113.4580 XXXZ= -129.9523 YYYX= -118.4771 YYYZ= -261.0208 ZZZX= -131.2180 ZZZY= -246.6574 XXYY= -218.3564 XXZZ= -205.7358 YYZZ= -272.5955 XXYZ= -90.6808 YYXZ= -52.1061 ZZXY= -48.5660 N-N= 1.503746309700D+02 E-N=-6.660127746287D+02 KE= 1.512256877327D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.314990 10.802381 2 O -6.314358 10.804766 3 O -6.314356 10.804766 4 O -6.314356 10.804766 5 O -6.314025 10.808330 6 O -6.314024 10.808330 7 O -0.312285 1.028676 8 O -0.080463 0.880513 9 O -0.080461 0.880512 10 O -0.080460 0.880513 11 O -0.026572 0.633066 12 O -0.004041 0.774234 13 O -0.004039 0.774232 14 O 0.088717 0.874233 15 O 0.088721 0.874235 16 O 0.088723 0.874237 17 O 0.163774 0.768354 18 O 0.163775 0.768351 19 O 0.163775 0.768350 20 V 0.460366 0.827164 21 V 0.460366 0.827163 22 V 0.460368 0.827161 23 V 0.468125 0.733710 24 V 0.518232 0.818959 25 V 0.518233 0.818954 26 V 0.518233 0.818969 27 V 0.537316 1.179187 28 V 0.537318 1.179180 29 V 0.587615 1.025749 30 V 0.587617 1.025744 31 V 0.587618 1.025740 32 V 0.633113 0.854232 33 V 0.633114 0.854231 34 V 0.633116 0.854227 35 V 0.731358 1.297590 36 V 0.750351 1.209741 37 V 0.750352 1.209742 38 V 0.750353 1.209743 39 V 0.856340 1.495088 40 V 0.856344 1.494977 41 V 0.872647 1.671444 42 V 0.872650 1.671454 43 V 0.872651 1.671460 44 V 0.895294 1.677497 45 V 0.895294 1.677499 46 V 0.895296 1.677506 47 V 0.904702 1.696014 48 V 0.904709 1.696134 49 V 1.021325 2.082624 50 V 1.021326 2.082626 51 V 1.021329 2.082635 52 V 1.123064 1.677074 53 V 1.156217 1.958121 54 V 1.156220 1.958117 55 V 1.156223 1.958113 56 V 1.222891 2.097640 57 V 1.222894 2.097646 58 V 1.222896 2.097650 59 V 1.250143 1.651014 60 V 1.339081 2.475084 61 V 1.339083 2.475083 62 V 1.560325 2.102600 63 V 1.560326 2.102601 64 V 1.560332 2.102603 65 V 1.588249 2.305460 66 V 1.588256 2.305498 67 V 1.679175 2.668732 68 V 1.759307 2.529769 69 V 1.759312 2.529773 70 V 1.759318 2.529785 71 V 1.763664 2.266250 72 V 1.763665 2.266252 73 V 1.763667 2.266250 74 V 2.002719 2.471598 75 V 2.002721 2.471599 76 V 2.002723 2.471601 77 V 2.048748 2.938797 78 V 2.048752 2.938809 79 V 2.048753 2.938813 80 V 2.116881 2.569534 81 V 2.116892 2.569546 82 V 2.285976 2.913036 83 V 2.285983 2.913040 84 V 2.409969 2.963695 85 V 2.409972 2.963699 86 V 2.409974 2.963703 87 V 2.414161 3.004904 88 V 2.414162 3.004906 89 V 2.414167 3.004916 90 V 2.481007 2.987964 91 V 2.485524 3.290771 92 V 2.485527 3.290777 93 V 2.485533 3.290790 94 V 2.649406 3.506261 95 V 2.649411 3.506266 96 V 2.658706 3.078249 97 V 2.658706 3.078250 98 V 2.658708 3.078251 99 V 2.719079 3.887792 100 V 2.857815 3.533854 101 V 2.857818 3.533858 102 V 2.857819 3.533860 103 V 2.876090 3.371442 104 V 2.876093 3.371447 105 V 2.876095 3.371449 106 V 3.080886 3.672117 107 V 3.080887 3.672119 108 V 3.080892 3.672129 109 V 3.377586 4.840223 110 V 3.466907 4.483161 111 V 3.466910 4.483167 112 V 3.466913 4.483182 113 V 3.687290 5.494182 114 V 3.687294 5.494223 115 V 4.253871 8.068567 116 V 4.253875 8.068563 117 V 4.253881 8.068561 118 V 4.395335 8.756874 119 V 4.439356 7.409253 120 V 4.439366 7.409229 Total kinetic energy from orbitals= 1.512256877327D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: B6H6 energy Storage needed: 43764 in NPA, 58119 in NBO ( 268434592 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.06051 0.36624 2 H 1 S Ryd( 2S) 0.00048 1.09241 3 H 1 px Ryd( 2p) 0.00018 3.01441 4 H 1 py Ryd( 2p) 0.00017 2.99853 5 H 1 pz Ryd( 2p) 0.00006 2.69993 6 H 2 S Val( 1S) 1.06051 0.36624 7 H 2 S Ryd( 2S) 0.00048 1.09241 8 H 2 px Ryd( 2p) 0.00018 3.02000 9 H 2 py Ryd( 2p) 0.00018 3.01269 10 H 2 pz Ryd( 2p) 0.00005 2.68018 11 H 3 S Val( 1S) 1.06051 0.36624 12 H 3 S Ryd( 2S) 0.00048 1.09241 13 H 3 px Ryd( 2p) 0.00018 3.01442 14 H 3 py Ryd( 2p) 0.00017 2.99852 15 H 3 pz Ryd( 2p) 0.00006 2.69994 16 H 4 S Val( 1S) 1.06051 0.36624 17 H 4 S Ryd( 2S) 0.00048 1.09241 18 H 4 px Ryd( 2p) 0.00018 3.02001 19 H 4 py Ryd( 2p) 0.00018 3.01269 20 H 4 pz Ryd( 2p) 0.00005 2.68017 21 B 5 S Cor( 1S) 1.99840 -6.19789 22 B 5 S Val( 2S) 0.67195 0.40834 23 B 5 S Ryd( 3S) 0.00442 1.77779 24 B 5 S Ryd( 4S) 0.00006 3.95327 25 B 5 px Val( 2p) 0.81098 0.40299 26 B 5 px Ryd( 3p) 0.00150 0.89876 27 B 5 py Val( 2p) 0.81617 0.40531 28 B 5 py Ryd( 3p) 0.00167 0.90740 29 B 5 pz Val( 2p) 0.95713 0.46829 30 B 5 pz Ryd( 3p) 0.00624 1.14253 31 B 5 dxy Ryd( 3d) 0.00018 2.18947 32 B 5 dxz Ryd( 3d) 0.00081 2.26647 33 B 5 dyz Ryd( 3d) 0.00083 2.28149 34 B 5 dx2y2 Ryd( 3d) 0.00078 1.84922 35 B 5 dz2 Ryd( 3d) 0.00080 2.50626 36 B 6 S Cor( 1S) 1.99840 -6.19788 37 B 6 S Val( 2S) 0.67195 0.40834 38 B 6 S Ryd( 3S) 0.00442 1.77781 39 B 6 S Ryd( 4S) 0.00006 3.95328 40 B 6 px Val( 2p) 0.88603 0.43652 41 B 6 px Ryd( 3p) 0.00394 1.02392 42 B 6 py Val( 2p) 0.88248 0.43494 43 B 6 py Ryd( 3p) 0.00382 1.01801 44 B 6 pz Val( 2p) 0.81579 0.40514 45 B 6 pz Ryd( 3p) 0.00166 0.90677 46 B 6 dxy Ryd( 3d) 0.00063 2.43373 47 B 6 dxz Ryd( 3d) 0.00081 2.06875 48 B 6 dyz Ryd( 3d) 0.00076 2.08149 49 B 6 dx2y2 Ryd( 3d) 0.00084 2.25202 50 B 6 dz2 Ryd( 3d) 0.00036 2.25696 51 B 7 S Cor( 1S) 1.99840 -6.19789 52 B 7 S Val( 2S) 0.67195 0.40834 53 B 7 S Ryd( 3S) 0.00442 1.77781 54 B 7 S Ryd( 4S) 0.00006 3.95328 55 B 7 px Val( 2p) 0.88728 0.43708 56 B 7 px Ryd( 3p) 0.00398 1.02601 57 B 7 py Val( 2p) 0.88564 0.43635 58 B 7 py Ryd( 3p) 0.00392 1.02329 59 B 7 pz Val( 2p) 0.81137 0.40316 60 B 7 pz Ryd( 3p) 0.00152 0.89940 61 B 7 dxy Ryd( 3d) 0.00066 2.43665 62 B 7 dxz Ryd( 3d) 0.00078 2.06934 63 B 7 dyz Ryd( 3d) 0.00074 2.08704 64 B 7 dx2y2 Ryd( 3d) 0.00084 2.26465 65 B 7 dz2 Ryd( 3d) 0.00039 2.23525 66 B 8 S Cor( 1S) 1.99840 -6.19789 67 B 8 S Val( 2S) 0.67195 0.40834 68 B 8 S Ryd( 3S) 0.00442 1.77781 69 B 8 S Ryd( 4S) 0.00006 3.95328 70 B 8 px Val( 2p) 0.88728 0.43708 71 B 8 px Ryd( 3p) 0.00398 1.02601 72 B 8 py Val( 2p) 0.88564 0.43635 73 B 8 py Ryd( 3p) 0.00392 1.02329 74 B 8 pz Val( 2p) 0.81137 0.40316 75 B 8 pz Ryd( 3p) 0.00152 0.89940 76 B 8 dxy Ryd( 3d) 0.00066 2.43664 77 B 8 dxz Ryd( 3d) 0.00078 2.06935 78 B 8 dyz Ryd( 3d) 0.00074 2.08703 79 B 8 dx2y2 Ryd( 3d) 0.00084 2.26465 80 B 8 dz2 Ryd( 3d) 0.00039 2.23525 81 B 9 S Cor( 1S) 1.99840 -6.19788 82 B 9 S Val( 2S) 0.67195 0.40834 83 B 9 S Ryd( 3S) 0.00442 1.77781 84 B 9 S Ryd( 4S) 0.00006 3.95328 85 B 9 px Val( 2p) 0.88603 0.43652 86 B 9 px Ryd( 3p) 0.00394 1.02392 87 B 9 py Val( 2p) 0.88248 0.43494 88 B 9 py Ryd( 3p) 0.00382 1.01801 89 B 9 pz Val( 2p) 0.81579 0.40514 90 B 9 pz Ryd( 3p) 0.00166 0.90676 91 B 9 dxy Ryd( 3d) 0.00063 2.43373 92 B 9 dxz Ryd( 3d) 0.00081 2.06875 93 B 9 dyz Ryd( 3d) 0.00076 2.08148 94 B 9 dx2y2 Ryd( 3d) 0.00084 2.25201 95 B 9 dz2 Ryd( 3d) 0.00036 2.25696 96 B 10 S Cor( 1S) 1.99840 -6.19789 97 B 10 S Val( 2S) 0.67195 0.40834 98 B 10 S Ryd( 3S) 0.00442 1.77779 99 B 10 S Ryd( 4S) 0.00006 3.95328 100 B 10 px Val( 2p) 0.81098 0.40299 101 B 10 px Ryd( 3p) 0.00150 0.89876 102 B 10 py Val( 2p) 0.81617 0.40531 103 B 10 py Ryd( 3p) 0.00167 0.90740 104 B 10 pz Val( 2p) 0.95713 0.46829 105 B 10 pz Ryd( 3p) 0.00624 1.14253 106 B 10 dxy Ryd( 3d) 0.00018 2.18948 107 B 10 dxz Ryd( 3d) 0.00081 2.26647 108 B 10 dyz Ryd( 3d) 0.00083 2.28149 109 B 10 dx2y2 Ryd( 3d) 0.00078 1.84922 110 B 10 dz2 Ryd( 3d) 0.00080 2.50626 111 H 11 S Val( 1S) 1.06051 0.36624 112 H 11 S Ryd( 2S) 0.00048 1.09240 113 H 11 px Ryd( 2p) 0.00005 2.67845 114 H 11 py Ryd( 2p) 0.00006 2.70166 115 H 11 pz Ryd( 2p) 0.00030 3.33277 116 H 12 S Val( 1S) 1.06051 0.36624 117 H 12 S Ryd( 2S) 0.00048 1.09240 118 H 12 px Ryd( 2p) 0.00005 2.67844 119 H 12 py Ryd( 2p) 0.00006 2.70166 120 H 12 pz Ryd( 2p) 0.00030 3.33277 WARNING: 1 low occupancy (<1.9990e) core orbital found on B 5 1 low occupancy (<1.9990e) core orbital found on B 6 1 low occupancy (<1.9990e) core orbital found on B 7 1 low occupancy (<1.9990e) core orbital found on B 8 1 low occupancy (<1.9990e) core orbital found on B 9 1 low occupancy (<1.9990e) core orbital found on B 10 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.06141 0.00000 1.06051 0.00089 1.06141 H 2 -0.06141 0.00000 1.06051 0.00089 1.06141 H 3 -0.06141 0.00000 1.06051 0.00089 1.06141 H 4 -0.06141 0.00000 1.06051 0.00089 1.06141 B 5 -0.27192 1.99840 3.25623 0.01729 5.27192 B 6 -0.27193 1.99840 3.25624 0.01729 5.27193 B 7 -0.27193 1.99840 3.25624 0.01729 5.27193 B 8 -0.27193 1.99840 3.25624 0.01729 5.27193 B 9 -0.27193 1.99840 3.25624 0.01729 5.27193 B 10 -0.27192 1.99840 3.25623 0.01729 5.27192 H 11 -0.06140 0.00000 1.06051 0.00089 1.06140 H 12 -0.06141 0.00000 1.06051 0.00089 1.06141 ======================================================================= * Total * -2.00000 11.99040 25.90050 0.10911 38.00000 Natural Population -------------------------------------------------------- Core 11.99040 ( 99.9200% of 12) Valence 25.90050 ( 99.6173% of 26) Natural Minimal Basis 37.89089 ( 99.7129% of 38) Natural Rydberg Basis 0.10911 ( 0.2871% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 1.06) B 5 [core]2S( 0.67)2p( 2.58)3p( 0.01) B 6 [core]2S( 0.67)2p( 2.58)3p( 0.01) B 7 [core]2S( 0.67)2p( 2.58)3p( 0.01) B 8 [core]2S( 0.67)2p( 2.58)3p( 0.01) B 9 [core]2S( 0.67)2p( 2.58)3p( 0.01) B 10 [core]2S( 0.67)2p( 2.58)3p( 0.01) H 11 1S( 1.06) H 12 1S( 1.06) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 29.62200 8.37800 6 6 0 7 7 11 0.69 2(2) 1.90 29.62200 8.37800 6 6 0 7 7 11 0.69 3(1) 1.80 29.62200 8.37800 6 6 0 7 7 11 0.69 4(2) 1.80 29.62200 8.37800 6 6 0 7 7 11 0.69 5(1) 1.70 29.62200 8.37800 6 6 0 7 7 11 0.69 6(2) 1.70 29.62200 8.37800 6 6 0 7 7 11 0.69 7(1) 1.60 29.62200 8.37800 6 6 0 7 7 11 0.69 8(2) 1.60 29.62200 8.37800 6 6 0 7 7 11 0.69 The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 5 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. 9(1) 1.50 34.26065 3.73935 6 13 0 0 6 4 0.69 10(2) 1.50 34.29973 3.70027 6 13 0 0 6 4 0.69 11(3) 1.50 34.26065 3.73935 6 13 0 0 6 4 0.69 12(4) 1.50 34.29973 3.70027 6 13 0 0 6 4 0.69 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on B 5 1 low occupancy (<1.9990e) core orbital found on B 6 1 low occupancy (<1.9990e) core orbital found on B 7 1 low occupancy (<1.9990e) core orbital found on B 8 1 low occupancy (<1.9990e) core orbital found on B 9 1 low occupancy (<1.9990e) core orbital found on B 10 --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 117 has been relabelled BD Unable to label the NBOs properly: 20 unstarred orbitals 19 occupied orbitals Error Error termination via Lnk1e in C:\G09W\l607.exe at Mon Nov 18 15:05:39 2013. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1